1,4-bis(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene

• ChemBase编号: 96207
• 分子式: C12H4Cl2F12
• 平均质量: 447.0469984
• 单一同位素质量: 445.94984413
• SMILES: ClC(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)Cl)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)Cl
• InChI: InChI=1S/C12H4Cl2F12/c13-7(9(15,16)17,10(18,19)20)5-1-2-6(4-3-5)8(14,11(21,22)23)12(24,25)26/h1-4H
• InChIKey: XRHPFOONVSUEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
• IUPAC传统名: 1,4-bis(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
• 别名: 1,4-Bis[2-chlorohexafluoro-2-propyl]benzene

登记号

• MDL号: MFCD00041487
• PubChem SID: 162082856
• PubChem CID: 550614

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.9351864
• LogD (pH = 7.4): 6.9351864
• Log P: 6.9351864
• 摩尔折射率: 66.7118 cm^3
• 极化性: 24.386229 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 113-114°C